Identification

PhytoHub ID
PHUB000247
Name
Scopolin
Systematic Name
Not Available
Synonyms
  • Murrayin
CAS Number
Not Available
Average Mass
354.311
Monoisotopic Mass
354.09508216
Chemical Formula
C16H18O9
IUPAC Name
scopolin
InChI Key
SGTCGCCQZOUMJJ-YMILTQATSA-N
InChI Identifier
InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1
SMILES
COC1=CC2=C(OC(=O)C=C2)C=C1O[[email protected]@H]1O[[email protected]](CO)[[email protected]@H](O)[[email protected]](O)[[email protected]]1O
Structure

Calculated Properties

Solubility (ALOGPS)
5.61e+00 g/l
LogS (ALOGPS)
-1.80
LogP (ALOGPS)
-0.56
Hydrogen Acceptors
8
Hydrogen Donors
4
Rotatable Bond Count
4
Polar Surface Area
134.91000000000003
Refractivity
82.1371
Polarizability
33.776649541220166
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.9810923549436046
pKa (strongest acidic)
12.200013122172644
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy

Family
Polyphenols
Class
Coumarins and Furanocoumarins
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Coumarins and derivatives
Super-class
Phenylpropanoids and polyketides
Sub-class
Coumarin glycosides
Direct Parent Name
Coumarin glycosides
Alternative Parent Names
["1-benzopyrans", "Acetals", "Alkyl aryl ethers", "Anisoles", "Heteroaromatic compounds", "Hexoses", "Hydrocarbon derivatives", "Lactones", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenolic glycosides", "Polyols", "Primary alcohols", "Pyranones and derivatives", "Secondary alcohols"]
External Descriptor Annotations
["beta-D-glucoside", "coumarins", "monosaccharide derivative"]
Substituent Names
["1-benzopyran", "Acetal", "Alcohol", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Coumarin o-glycoside", "Coumarin-7-o-glycoside", "Ether", "Glycosyl compound", "Heteroaromatic compound", "Hexose monosaccharide", "Hydrocarbon derivative", "Lactone", "Monosaccharide", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenolic glycoside", "Polyol", "Primary alcohol", "Pyran", "Pyranone", "Secondary alcohol"]

Spectra

Record IDSourceDescriptionView
PM018131ReSpectN/A Spectrum - 15->55V, [M+H]+View Spectra

Food Sources

No food source information available

Metabolism

No metabolism information available

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